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BioLiP

PDB CCD ID: 6IY
Number of entries in BioLiP: 12
Chemical formula: C28 H56 N O8 P
InChI: InChI=1S/C28H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKey: AALSRRWRFFTHRD-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
ACDLabs 12.01NCCOP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCCCCC)=O)(=O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCCN
Name:(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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